REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xzn_1_P DATA FIRST_RESID 2 DATA SEQUENCE TIVIRTKKIL VNPLLSRRQL SLDVLHPDSP TASKEKIREE LAKQLKVDAR DATA SEQUENCE NVVVYGFSTQ YGGGKSTGFA LVYDNQQYLL KYEPNYRLRK VKILGEKPNT DATA SEQUENCE RRSFKELKRK IKRTSGKAIT KLLSEKKGDT WASVQSKKSD HLKNFVAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.721 174.700 0.035 0.000 1.109 2 T CA 0.000 62.113 62.100 0.022 0.000 1.349 2 T CB 0.000 68.877 68.868 0.016 0.000 0.612 3 I N 1.004 121.598 120.570 0.040 0.000 3.079 3 I HA 0.537 4.707 4.170 0.000 0.000 0.295 3 I C -0.306 175.840 176.117 0.048 0.000 1.094 3 I CA -0.213 61.123 61.300 0.059 0.000 1.295 3 I CB 0.696 38.731 38.000 0.059 0.000 1.443 3 I HN 0.349 nan 8.210 nan 0.000 0.607 4 V N 4.625 124.575 119.914 0.059 0.000 2.610 4 V HA 0.413 4.533 4.120 0.000 0.000 0.298 4 V C -0.472 175.657 176.094 0.059 0.000 1.067 4 V CA -0.473 61.855 62.300 0.046 0.000 0.894 4 V CB 1.453 33.296 31.823 0.034 0.000 1.015 4 V HN 0.404 nan 8.190 nan 0.000 0.432 5 I N 4.773 125.376 120.570 0.054 0.000 2.412 5 I HA 0.604 4.774 4.170 0.000 0.000 0.296 5 I C 0.022 176.165 176.117 0.043 0.000 0.987 5 I CA -0.666 60.673 61.300 0.064 0.000 1.180 5 I CB 1.848 39.891 38.000 0.071 0.000 1.340 5 I HN 0.473 nan 8.210 nan 0.000 0.455 6 R N 2.991 123.516 120.500 0.042 0.000 2.437 6 R HA 0.397 4.737 4.340 0.000 0.000 0.310 6 R C -0.420 175.888 176.300 0.014 0.000 0.955 6 R CA -0.667 55.445 56.100 0.021 0.000 0.851 6 R CB 2.062 32.371 30.300 0.016 0.000 1.161 6 R HN 0.547 nan 8.270 nan 0.000 0.446 7 T N 0.916 115.469 114.554 -0.001 0.000 2.869 7 T HA 0.169 4.519 4.350 0.000 0.000 0.295 7 T C 0.581 175.259 174.700 -0.037 0.000 0.987 7 T CA -0.035 62.053 62.100 -0.021 0.000 1.109 7 T CB 1.050 69.903 68.868 -0.025 0.000 0.932 7 T HN 0.630 nan 8.240 nan 0.000 0.518 8 K N 2.636 122.997 120.400 -0.064 0.000 2.323 8 K HA 0.341 4.661 4.320 0.000 0.000 0.232 8 K C -0.058 176.485 176.600 -0.095 0.000 1.068 8 K CA 0.125 56.368 56.287 -0.072 0.000 0.892 8 K CB 0.355 32.812 32.500 -0.071 0.000 1.207 8 K HN 0.465 nan 8.250 nan 0.000 0.456 9 K N 1.574 121.884 120.400 -0.150 0.000 2.367 9 K HA 0.398 4.718 4.320 0.000 0.000 0.263 9 K C -1.090 175.410 176.600 -0.166 0.000 1.000 9 K CA -0.168 56.029 56.287 -0.150 0.000 0.891 9 K CB 1.675 34.072 32.500 -0.172 0.000 1.117 9 K HN 0.149 nan 8.250 nan 0.000 0.443 10 I N 4.520 125.022 120.570 -0.114 0.000 2.436 10 I HA 0.376 4.546 4.170 0.000 0.000 0.289 10 I C -0.479 175.591 176.117 -0.078 0.000 1.010 10 I CA -0.840 60.399 61.300 -0.102 0.000 1.098 10 I CB 1.213 39.164 38.000 -0.082 0.000 1.266 10 I HN 0.333 nan 8.210 nan 0.000 0.434 11 L N 5.804 126.981 121.223 -0.076 0.000 2.313 11 L HA 0.649 4.989 4.340 0.000 0.000 0.268 11 L C -0.679 176.157 176.870 -0.057 0.000 1.010 11 L CA -1.170 53.637 54.840 -0.056 0.000 0.814 11 L CB 2.450 44.483 42.059 -0.043 0.000 1.304 11 L HN 0.242 nan 8.230 nan 0.000 0.441 12 V N 1.740 121.625 119.914 -0.049 0.000 2.304 12 V HA 0.256 4.376 4.120 0.000 0.000 0.278 12 V C -0.333 175.731 176.094 -0.049 0.000 1.018 12 V CA -0.585 61.682 62.300 -0.056 0.000 0.814 12 V CB 1.273 33.065 31.823 -0.051 0.000 1.021 12 V HN 0.620 nan 8.190 nan 0.000 0.440 13 N N 7.173 125.835 118.700 -0.063 0.000 2.589 13 N HA 0.333 5.073 4.740 0.000 0.000 0.232 13 N C -2.107 173.368 175.510 -0.057 0.000 1.015 13 N CA -1.751 51.273 53.050 -0.043 0.000 0.931 13 N CB 2.344 40.812 38.487 -0.031 0.000 1.150 13 N HN 0.230 nan 8.380 nan 0.000 0.512 14 P HA 0.042 nan 4.420 nan 0.000 0.225 14 P C 1.483 178.791 177.300 0.014 0.000 1.156 14 P CA 0.517 63.595 63.100 -0.036 0.000 0.787 14 P CB 0.528 32.215 31.700 -0.021 0.000 0.802 15 L N -1.210 120.043 121.223 0.050 0.000 1.989 15 L HA -0.168 4.172 4.340 0.000 0.000 0.211 15 L C 1.947 178.952 176.870 0.224 0.000 1.071 15 L CA 1.644 56.555 54.840 0.119 0.000 0.749 15 L CB -1.081 41.041 42.059 0.106 0.000 0.890 15 L HN -0.042 nan 8.230 nan 0.000 0.431 16 L N -0.220 121.131 121.223 0.212 0.000 2.628 16 L HA 0.142 4.482 4.340 0.000 0.000 0.229 16 L C 0.719 177.536 176.870 -0.088 0.000 1.137 16 L CA -0.030 55.028 54.840 0.363 0.000 0.909 16 L CB -0.226 42.085 42.059 0.420 0.000 1.137 16 L HN 0.438 nan 8.230 nan 0.000 0.470 17 S N 1.365 117.002 115.700 -0.104 0.000 3.430 17 S HA -0.219 4.251 4.470 0.000 0.000 0.442 17 S C 0.014 174.350 174.600 -0.441 0.000 0.845 17 S CA 0.857 58.890 58.200 -0.277 0.000 1.357 17 S CB -1.342 61.565 63.200 -0.488 0.000 0.925 17 S HN 0.859 nan 8.310 nan 0.000 0.642 18 R N -0.233 120.039 120.500 -0.380 0.000 2.765 18 R HA 0.688 5.028 4.340 0.000 0.000 0.277 18 R C -1.404 174.746 176.300 -0.251 0.000 1.028 18 R CA -1.507 54.317 56.100 -0.460 0.000 0.860 18 R CB 0.836 30.594 30.300 -0.903 0.000 1.270 18 R HN 0.587 nan 8.270 nan 0.000 0.484 19 R N 1.294 121.680 120.500 -0.191 0.000 2.534 19 R HA 0.373 4.713 4.340 0.000 0.000 0.301 19 R C -1.041 175.201 176.300 -0.097 0.000 0.961 19 R CA -1.077 54.952 56.100 -0.118 0.000 0.871 19 R CB 2.120 32.364 30.300 -0.092 0.000 1.170 19 R HN 0.589 nan 8.270 nan 0.000 0.446 20 Q N 3.777 123.528 119.800 -0.081 0.000 2.271 20 Q HA 0.550 4.890 4.340 0.000 0.000 0.258 20 Q C -0.558 175.368 176.000 -0.122 0.000 0.936 20 Q CA -0.879 54.880 55.803 -0.074 0.000 0.909 20 Q CB 2.107 30.830 28.738 -0.026 0.000 1.253 20 Q HN 0.614 nan 8.270 nan 0.000 0.440 21 L N -1.753 119.371 121.223 -0.164 0.000 2.434 21 L HA 0.746 5.086 4.340 0.000 0.000 0.260 21 L C -0.736 175.937 176.870 -0.328 0.000 0.983 21 L CA -0.985 53.729 54.840 -0.209 0.000 0.820 21 L CB 2.312 44.293 42.059 -0.130 0.000 1.361 21 L HN 0.314 nan 8.230 nan 0.000 0.410 22 S N 2.044 117.513 115.700 -0.385 0.000 2.554 22 S HA 0.767 5.237 4.470 0.000 0.000 0.278 22 S C -0.342 174.150 174.600 -0.180 0.000 1.242 22 S CA -0.499 57.434 58.200 -0.445 0.000 1.051 22 S CB 1.011 63.938 63.200 -0.455 0.000 0.986 22 S HN 0.463 nan 8.310 nan 0.000 0.502 23 L N 2.443 123.606 121.223 -0.101 0.000 2.362 23 L HA 0.592 4.932 4.340 0.000 0.000 0.271 23 L C -1.055 175.827 176.870 0.021 0.000 1.002 23 L CA -0.745 54.087 54.840 -0.013 0.000 0.818 23 L CB 1.747 43.841 42.059 0.059 0.000 1.298 23 L HN 0.449 nan 8.230 nan 0.000 0.420 24 D N 1.532 121.971 120.400 0.066 0.000 2.375 24 D HA 0.323 4.963 4.640 0.000 0.000 0.259 24 D C -0.702 175.678 176.300 0.134 0.000 1.235 24 D CA -0.121 53.934 54.000 0.090 0.000 0.924 24 D CB 1.891 42.721 40.800 0.050 0.000 1.143 24 D HN 0.013 nan 8.370 nan 0.000 0.529 25 V N 2.776 122.824 119.914 0.224 0.000 2.555 25 V HA 0.191 4.311 4.120 0.000 0.000 0.286 25 V C 0.130 176.357 176.094 0.221 0.000 1.044 25 V CA -0.331 62.117 62.300 0.247 0.000 1.026 25 V CB 1.077 33.102 31.823 0.337 0.000 0.981 25 V HN 0.431 nan 8.190 nan 0.000 0.480 26 L N 6.795 128.111 121.223 0.156 0.000 2.295 26 L HA 0.439 4.779 4.340 0.000 0.000 0.281 26 L C 0.480 177.407 176.870 0.095 0.000 1.018 26 L CA -0.174 54.701 54.840 0.059 0.000 0.841 26 L CB 1.049 43.124 42.059 0.028 0.000 1.218 26 L HN 0.861 nan 8.230 nan 0.000 0.424 27 H N 2.002 121.090 119.070 0.030 0.000 2.467 27 H HA 0.269 4.825 4.556 0.000 0.000 0.275 27 H C -2.333 173.001 175.328 0.010 0.000 1.131 27 H CA -2.103 53.956 56.048 0.018 0.000 0.989 27 H CB -0.306 29.465 29.762 0.015 0.000 1.696 27 H HN 0.293 nan 8.280 nan 0.000 0.574 28 P HA -0.057 nan 4.420 nan 0.000 0.235 28 P C 0.008 177.305 177.300 -0.005 0.000 1.080 28 P CA 1.111 64.171 63.100 -0.065 0.000 1.096 28 P CB 0.445 32.111 31.700 -0.056 0.000 1.085 29 D N -0.658 119.752 120.400 0.017 0.000 1.718 29 D HA -0.100 4.540 4.640 0.000 0.000 0.265 29 D C 0.127 176.462 176.300 0.058 0.000 0.395 29 D CA 0.600 54.618 54.000 0.029 0.000 1.189 29 D CB -1.249 39.567 40.800 0.026 0.000 1.492 29 D HN 0.451 nan 8.370 nan 0.000 0.801 30 S N 3.067 118.819 115.700 0.086 0.000 2.600 30 S HA 0.547 5.016 4.470 0.000 0.000 0.265 30 S C -2.235 172.453 174.600 0.146 0.000 1.325 30 S CA -0.741 57.508 58.200 0.081 0.000 1.002 30 S CB 1.130 64.361 63.200 0.053 0.000 0.921 30 S HN 0.165 nan 8.310 nan 0.000 0.554 31 P HA 0.166 nan 4.420 nan 0.000 0.279 31 P C -0.313 176.896 177.300 -0.151 0.000 1.282 31 P CA -0.469 62.659 63.100 0.047 0.000 0.788 31 P CB -0.125 31.576 31.700 0.002 0.000 1.139 32 T N 0.227 114.669 114.554 -0.186 0.000 2.903 32 T HA 0.125 4.475 4.350 0.000 0.000 0.299 32 T C 0.664 175.103 174.700 -0.435 0.000 1.041 32 T CA 0.497 62.342 62.100 -0.425 0.000 1.138 32 T CB -0.302 68.488 68.868 -0.130 0.000 1.040 32 T HN 0.542 nan 8.240 nan 0.000 0.524 33 A N 3.618 126.113 122.820 -0.542 0.000 2.407 33 A HA 0.489 4.809 4.320 0.000 0.000 0.248 33 A C 0.822 178.225 177.584 -0.303 0.000 1.082 33 A CA -0.694 51.132 52.037 -0.352 0.000 0.785 33 A CB 0.158 18.979 19.000 -0.299 0.000 1.020 33 A HN 0.943 nan 8.150 nan 0.000 0.489 34 S N 2.066 117.635 115.700 -0.218 0.000 2.499 34 S HA 0.221 4.691 4.470 0.000 0.000 0.275 34 S C 0.754 175.220 174.600 -0.222 0.000 1.257 34 S CA -0.474 57.613 58.200 -0.187 0.000 1.050 34 S CB 1.093 64.222 63.200 -0.119 0.000 0.937 34 S HN 0.688 nan 8.310 nan 0.000 0.490 35 K N 2.180 122.431 120.400 -0.249 0.000 2.077 35 K HA -0.248 4.072 4.320 0.000 0.000 0.213 35 K C 2.048 178.564 176.600 -0.139 0.000 1.051 35 K CA 2.276 58.417 56.287 -0.244 0.000 0.929 35 K CB -0.221 32.199 32.500 -0.133 0.000 0.715 35 K HN 0.768 nan 8.250 nan 0.000 0.451 36 E N 0.449 120.590 120.200 -0.098 0.000 2.033 36 E HA -0.264 4.086 4.350 0.000 0.000 0.199 36 E C 2.115 178.676 176.600 -0.064 0.000 1.011 36 E CA 1.485 57.845 56.400 -0.065 0.000 0.815 36 E CB -0.066 29.602 29.700 -0.054 0.000 0.755 36 E HN 0.226 nan 8.360 nan 0.000 0.451 37 K N 0.703 121.057 120.400 -0.076 0.000 2.147 37 K HA -0.142 4.178 4.320 0.000 0.000 0.205 37 K C 2.082 178.648 176.600 -0.057 0.000 1.049 37 K CA 1.019 57.270 56.287 -0.061 0.000 0.936 37 K CB -0.067 32.394 32.500 -0.065 0.000 0.722 37 K HN 0.115 nan 8.250 nan 0.000 0.446 38 I N 0.244 120.760 120.570 -0.089 0.000 2.394 38 I HA -0.226 3.944 4.170 0.000 0.000 0.251 38 I C 2.595 178.703 176.117 -0.015 0.000 1.136 38 I CA 0.757 62.021 61.300 -0.060 0.000 1.425 38 I CB -0.323 37.597 38.000 -0.134 0.000 1.079 38 I HN 0.210 nan 8.210 nan 0.000 0.425 39 R N 1.358 121.843 120.500 -0.026 0.000 2.091 39 R HA -0.209 4.131 4.340 0.000 0.000 0.238 39 R C 2.028 178.330 176.300 0.003 0.000 1.136 39 R CA 1.881 57.980 56.100 -0.002 0.000 0.959 39 R CB -0.002 30.290 30.300 -0.012 0.000 0.856 39 R HN 0.419 nan 8.270 nan 0.000 0.437 40 E N -0.538 119.659 120.200 -0.005 0.000 2.122 40 E HA -0.130 4.220 4.350 0.000 0.000 0.190 40 E C 1.719 178.322 176.600 0.005 0.000 0.977 40 E CA 0.641 57.041 56.400 -0.000 0.000 0.820 40 E CB 0.099 29.796 29.700 -0.005 0.000 0.770 40 E HN 0.370 nan 8.360 nan 0.000 0.462 41 E N 0.558 120.761 120.200 0.005 0.000 2.268 41 E HA -0.180 4.170 4.350 0.000 0.000 0.195 41 E C 1.905 178.516 176.600 0.018 0.000 0.995 41 E CA 0.366 56.773 56.400 0.012 0.000 0.836 41 E CB 0.162 29.870 29.700 0.014 0.000 0.763 41 E HN 0.117 nan 8.360 nan 0.000 0.491 42 L N 0.294 121.531 121.223 0.022 0.000 2.049 42 L HA 0.054 4.394 4.340 0.000 0.000 0.203 42 L C 2.259 179.140 176.870 0.018 0.000 1.074 42 L CA 1.922 56.777 54.840 0.026 0.000 0.749 42 L CB -0.614 41.467 42.059 0.037 0.000 0.907 42 L HN 0.072 nan 8.230 nan 0.000 0.439 43 A N -0.370 122.460 122.820 0.017 0.000 1.986 43 A HA -0.268 4.052 4.320 0.000 0.000 0.220 43 A C 2.313 179.904 177.584 0.012 0.000 1.171 43 A CA 2.162 54.208 52.037 0.015 0.000 0.640 43 A CB -0.608 18.401 19.000 0.015 0.000 0.811 43 A HN 0.557 nan 8.150 nan 0.000 0.451 44 K N -0.849 119.557 120.400 0.011 0.000 2.057 44 K HA -0.134 4.186 4.320 0.000 0.000 0.206 44 K C 2.295 178.899 176.600 0.008 0.000 1.050 44 K CA 1.517 57.809 56.287 0.009 0.000 0.935 44 K CB -0.192 32.313 32.500 0.008 0.000 0.715 44 K HN 0.619 nan 8.250 nan 0.000 0.439 45 Q N 0.439 120.244 119.800 0.008 0.000 2.167 45 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 45 Q C 2.020 178.022 176.000 0.002 0.000 0.970 45 Q CA 0.956 56.762 55.803 0.006 0.000 0.855 45 Q CB 0.091 28.834 28.738 0.008 0.000 0.911 45 Q HN 0.305 nan 8.270 nan 0.000 0.438 46 L N -0.125 121.100 121.223 0.003 0.000 2.307 46 L HA 0.026 4.366 4.340 0.000 0.000 0.211 46 L C 0.153 177.023 176.870 0.000 0.000 1.099 46 L CA 0.305 55.145 54.840 -0.001 0.000 0.816 46 L CB 0.166 42.225 42.059 -0.001 0.000 0.952 46 L HN 0.093 nan 8.230 nan 0.000 0.455 47 K N 0.176 120.578 120.400 0.004 0.000 3.241 47 K HA -0.100 4.220 4.320 0.000 0.000 0.270 47 K C -1.150 175.455 176.600 0.008 0.000 1.118 47 K CA -0.116 56.175 56.287 0.006 0.000 0.792 47 K CB -1.809 30.693 32.500 0.002 0.000 1.283 47 K HN 0.090 nan 8.250 nan 0.000 0.480 48 V N -0.251 119.671 119.914 0.013 0.000 2.876 48 V HA 0.268 4.388 4.120 0.000 0.000 0.312 48 V C 0.408 176.518 176.094 0.028 0.000 1.085 48 V CA -1.072 61.240 62.300 0.020 0.000 0.945 48 V CB 1.964 33.798 31.823 0.018 0.000 1.017 48 V HN 0.292 nan 8.190 nan 0.000 0.428 49 D N 1.708 122.132 120.400 0.041 0.000 2.548 49 D HA 0.041 4.681 4.640 0.000 0.000 0.231 49 D C 1.146 177.465 176.300 0.033 0.000 1.142 49 D CA 0.862 54.891 54.000 0.049 0.000 0.866 49 D CB 1.828 42.680 40.800 0.086 0.000 1.190 49 D HN 0.715 nan 8.370 nan 0.000 0.469 50 A N 5.518 128.350 122.820 0.019 0.000 1.877 50 A HA -0.210 4.110 4.320 0.000 0.000 0.216 50 A C 2.026 179.606 177.584 -0.006 0.000 1.186 50 A CA 1.654 53.694 52.037 0.005 0.000 0.620 50 A CB -0.333 18.665 19.000 -0.003 0.000 0.822 50 A HN 0.797 nan 8.150 nan 0.000 0.443 51 R N -0.643 119.838 120.500 -0.032 0.000 2.339 51 R HA 0.054 4.394 4.340 0.000 0.000 0.199 51 R C 0.394 176.673 176.300 -0.036 0.000 1.018 51 R CA 1.145 57.205 56.100 -0.067 0.000 1.036 51 R CB -0.458 29.740 30.300 -0.170 0.000 0.899 51 R HN 0.376 nan 8.270 nan 0.000 0.473 52 N N 0.686 119.395 118.700 0.015 0.000 2.280 52 N HA 0.078 4.818 4.740 0.000 0.000 0.192 52 N C -0.719 174.841 175.510 0.083 0.000 1.109 52 N CA 0.198 53.284 53.050 0.059 0.000 0.855 52 N CB 1.119 39.659 38.487 0.089 0.000 0.974 52 N HN -0.032 nan 8.380 nan 0.000 0.482 53 V N 1.804 121.750 119.914 0.053 0.000 2.350 53 V HA 0.305 4.425 4.120 0.000 0.000 0.285 53 V C -0.229 175.894 176.094 0.047 0.000 1.014 53 V CA -0.569 61.769 62.300 0.062 0.000 0.831 53 V CB 2.139 33.987 31.823 0.041 0.000 1.000 53 V HN -0.265 nan 8.190 nan 0.000 0.433 54 V N 6.161 126.116 119.914 0.068 0.000 2.417 54 V HA 0.484 4.604 4.120 0.000 0.000 0.291 54 V C -0.208 175.916 176.094 0.051 0.000 1.024 54 V CA -0.485 61.849 62.300 0.057 0.000 0.861 54 V CB 2.086 33.941 31.823 0.053 0.000 0.985 54 V HN 0.562 nan 8.190 nan 0.000 0.436 55 V N 7.776 127.734 119.914 0.074 0.000 2.513 55 V HA 0.740 4.860 4.120 0.000 0.000 0.299 55 V C -0.993 175.236 176.094 0.225 0.000 1.035 55 V CA -0.252 62.110 62.300 0.102 0.000 0.889 55 V CB 1.609 33.549 31.823 0.195 0.000 0.988 55 V HN 0.851 nan 8.190 nan 0.000 0.440 56 Y N 3.287 123.755 120.300 0.279 0.000 2.669 56 Y HA 0.874 5.424 4.550 0.000 0.000 0.335 56 Y C 0.194 176.242 175.900 0.246 0.000 1.116 56 Y CA -1.901 56.345 58.100 0.244 0.000 1.081 56 Y CB 0.725 39.289 38.460 0.173 0.000 1.297 56 Y HN 1.279 nan 8.280 nan 0.000 0.484 57 G N 0.939 110.073 108.800 0.557 0.000 2.775 57 G HA2 -0.101 3.859 3.960 0.000 0.000 0.205 57 G HA3 -0.101 3.859 3.960 0.000 0.000 0.205 57 G C -1.419 173.580 174.900 0.165 0.000 0.201 57 G CA 0.189 45.466 45.100 0.295 0.000 1.125 57 G HN 0.684 nan 8.290 nan 0.000 0.534 58 F N 1.248 121.243 119.950 0.076 0.000 2.650 58 F HA 0.829 5.356 4.527 0.000 0.000 0.320 58 F C 0.637 176.467 175.800 0.050 0.000 1.091 58 F CA 0.101 58.144 58.000 0.072 0.000 0.962 58 F CB 2.407 41.450 39.000 0.071 0.000 1.363 58 F HN 0.993 nan 8.300 nan 0.000 0.482 59 S N -0.704 115.135 115.700 0.232 0.000 2.840 59 S HA 0.910 5.380 4.470 0.000 0.000 0.307 59 S C -1.390 173.337 174.600 0.211 0.000 1.180 59 S CA -0.637 57.660 58.200 0.161 0.000 0.846 59 S CB 2.062 65.313 63.200 0.085 0.000 1.233 59 S HN 0.551 nan 8.310 nan 0.000 0.548 60 T N 1.656 116.311 114.554 0.168 0.000 3.829 60 T HA 0.284 4.634 4.350 0.000 0.000 0.332 60 T C -0.853 173.936 174.700 0.148 0.000 0.845 60 T CA -0.724 61.489 62.100 0.188 0.000 1.010 60 T CB 0.875 69.860 68.868 0.194 0.000 1.051 60 T HN 0.864 nan 8.240 nan 0.000 0.465 61 Q N 2.378 122.252 119.800 0.124 0.000 2.310 61 Q HA 0.041 4.381 4.340 0.000 0.000 0.315 61 Q C -0.265 175.823 176.000 0.146 0.000 1.081 61 Q CA -0.283 55.591 55.803 0.118 0.000 0.981 61 Q CB 0.316 29.102 28.738 0.079 0.000 1.184 61 Q HN 0.637 nan 8.270 nan 0.000 0.389 62 Y N 3.408 123.726 120.300 0.031 0.000 2.787 62 Y HA 0.023 4.573 4.550 0.000 0.000 0.400 62 Y C 0.976 176.889 175.900 0.022 0.000 1.388 62 Y CA 1.519 59.635 58.100 0.026 0.000 1.814 62 Y CB -0.853 37.619 38.460 0.019 0.000 1.241 62 Y HN 0.939 nan 8.280 nan 0.000 0.483 63 G N 4.466 113.166 108.800 -0.166 0.000 2.256 63 G HA2 0.030 3.990 3.960 0.000 0.000 0.218 63 G HA3 0.030 3.990 3.960 0.000 0.000 0.218 63 G C 0.671 175.476 174.900 -0.158 0.000 0.485 63 G CA 0.519 45.489 45.100 -0.216 0.000 1.003 63 G HN 1.755 nan 8.290 nan 0.000 0.360 64 G N 0.339 109.083 108.800 -0.094 0.000 3.988 64 G HA2 0.543 4.503 3.960 0.000 0.000 0.195 64 G HA3 0.543 4.503 3.960 0.000 0.000 0.195 64 G C 1.326 176.136 174.900 -0.150 0.000 1.060 64 G CA 1.506 46.547 45.100 -0.097 0.000 0.847 64 G HN 2.362 nan 8.290 nan 0.000 0.515 65 G N 0.347 109.010 108.800 -0.227 0.000 2.153 65 G HA2 -0.263 3.697 3.960 0.000 0.000 0.252 65 G HA3 -0.263 3.697 3.960 0.000 0.000 0.252 65 G C 0.107 174.471 174.900 -0.894 0.000 0.994 65 G CA 0.775 45.509 45.100 -0.610 0.000 0.698 65 G HN 0.651 nan 8.290 nan 0.000 0.521 66 K N 0.250 120.421 120.400 -0.381 0.000 2.345 66 K HA 0.639 4.959 4.320 0.000 0.000 0.255 66 K C -0.771 175.896 176.600 0.112 0.000 0.934 66 K CA -0.539 55.674 56.287 -0.123 0.000 0.801 66 K CB 2.040 34.516 32.500 -0.040 0.000 1.137 66 K HN 0.097 nan 8.250 nan 0.000 0.424 67 S N 1.217 117.086 115.700 0.282 0.000 2.561 67 S HA 0.380 4.850 4.470 0.000 0.000 0.303 67 S C -0.627 174.127 174.600 0.256 0.000 1.110 67 S CA -0.745 57.667 58.200 0.353 0.000 1.034 67 S CB 1.833 65.356 63.200 0.538 0.000 1.010 67 S HN 0.453 nan 8.310 nan 0.000 0.482 68 T N 2.263 116.891 114.554 0.123 0.000 2.902 68 T HA 0.824 5.174 4.350 0.000 0.000 0.283 68 T C 0.408 174.904 174.700 -0.340 0.000 1.009 68 T CA -0.558 61.533 62.100 -0.015 0.000 1.051 68 T CB 1.559 70.456 68.868 0.048 0.000 0.999 68 T HN 0.823 nan 8.240 nan 0.000 0.474 69 G N 0.868 109.383 108.800 -0.475 0.000 2.608 69 G HA2 0.640 4.600 3.960 0.000 0.000 0.291 69 G HA3 0.640 4.600 3.960 0.000 0.000 0.291 69 G C -2.196 172.741 174.900 0.062 0.000 1.425 69 G CA -0.642 43.951 45.100 -0.846 0.000 0.787 69 G HN 0.424 nan 8.290 nan 0.000 0.484 70 F N 0.065 119.773 119.950 -0.403 0.000 2.532 70 F HA 0.900 5.427 4.527 0.000 0.000 0.321 70 F C 0.591 176.034 175.800 -0.596 0.000 1.089 70 F CA -1.264 56.531 58.000 -0.342 0.000 0.926 70 F CB 2.041 40.980 39.000 -0.101 0.000 1.168 70 F HN 0.790 nan 8.300 nan 0.000 0.459 71 A N 2.677 125.324 122.820 -0.289 0.000 2.530 71 A HA 0.944 5.264 4.320 0.000 0.000 0.288 71 A C -1.840 175.630 177.584 -0.191 0.000 1.172 71 A CA -0.733 51.142 52.037 -0.270 0.000 0.733 71 A CB 1.877 20.840 19.000 -0.062 0.000 1.320 71 A HN 0.686 nan 8.150 nan 0.000 0.419 72 L N 0.459 121.644 121.223 -0.063 0.000 2.408 72 L HA 0.601 4.941 4.340 0.000 0.000 0.268 72 L C -1.256 175.684 176.870 0.117 0.000 0.986 72 L CA -0.946 53.931 54.840 0.062 0.000 0.820 72 L CB 2.094 44.303 42.059 0.250 0.000 1.303 72 L HN 0.431 nan 8.230 nan 0.000 0.411 73 V N 2.954 122.900 119.914 0.052 0.000 2.409 73 V HA 0.426 4.546 4.120 0.000 0.000 0.291 73 V C -1.061 175.040 176.094 0.012 0.000 1.020 73 V CA -0.433 61.902 62.300 0.058 0.000 0.848 73 V CB 1.667 33.484 31.823 -0.010 0.000 0.990 73 V HN 0.416 nan 8.190 nan 0.000 0.430 74 Y N 2.556 122.839 120.300 -0.027 0.000 2.446 74 Y HA 0.414 4.964 4.550 0.000 0.000 0.338 74 Y C 1.242 177.100 175.900 -0.070 0.000 1.055 74 Y CA -0.748 57.321 58.100 -0.052 0.000 1.101 74 Y CB 1.865 40.317 38.460 -0.012 0.000 1.221 74 Y HN 0.646 nan 8.280 nan 0.000 0.460 75 D N -0.056 120.332 120.400 -0.020 0.000 2.197 75 D HA -0.074 4.566 4.640 0.000 0.000 0.212 75 D C -0.103 176.189 176.300 -0.013 0.000 0.963 75 D CA 1.034 54.992 54.000 -0.070 0.000 0.864 75 D CB 0.246 40.925 40.800 -0.200 0.000 1.009 75 D HN 0.299 nan 8.370 nan 0.000 0.479 76 N N 1.176 119.870 118.700 -0.009 0.000 2.444 76 N HA 0.032 4.772 4.740 0.000 0.000 0.262 76 N C 0.625 176.255 175.510 0.200 0.000 0.974 76 N CA -0.036 53.082 53.050 0.113 0.000 0.933 76 N CB 2.154 40.776 38.487 0.225 0.000 1.137 76 N HN -0.036 nan 8.380 nan 0.000 0.498 77 Q N 2.094 122.012 119.800 0.197 0.000 2.368 77 Q HA -0.159 4.181 4.340 0.000 0.000 0.210 77 Q C 1.171 177.276 176.000 0.174 0.000 0.982 77 Q CA 1.650 57.564 55.803 0.186 0.000 0.884 77 Q CB 0.187 29.097 28.738 0.287 0.000 0.933 77 Q HN 0.622 nan 8.270 nan 0.000 0.460 78 Q N -1.484 118.435 119.800 0.197 0.000 2.378 78 Q HA -0.126 4.214 4.340 0.000 0.000 0.205 78 Q C 0.709 176.806 176.000 0.161 0.000 0.954 78 Q CA 0.717 56.616 55.803 0.159 0.000 0.901 78 Q CB 0.234 29.053 28.738 0.135 0.000 0.981 78 Q HN 0.518 nan 8.270 nan 0.000 0.483 79 Y N -0.771 119.548 120.300 0.032 0.000 2.266 79 Y HA -0.121 4.429 4.550 0.000 0.000 0.294 79 Y C 1.854 177.739 175.900 -0.025 0.000 1.127 79 Y CA 0.534 58.616 58.100 -0.029 0.000 1.140 79 Y CB -0.275 38.143 38.460 -0.069 0.000 1.071 79 Y HN 0.090 nan 8.280 nan 0.000 0.525 80 L N -0.105 121.171 121.223 0.088 0.000 2.051 80 L HA -0.253 4.087 4.340 0.000 0.000 0.214 80 L C 2.075 178.822 176.870 -0.204 0.000 1.076 80 L CA 1.702 56.251 54.840 -0.484 0.000 0.758 80 L CB -0.903 40.923 42.059 -0.388 0.000 0.890 80 L HN 0.273 nan 8.230 nan 0.000 0.433 81 L N -0.525 120.694 121.223 -0.007 0.000 2.201 81 L HA -0.177 4.163 4.340 0.000 0.000 0.212 81 L C 2.518 179.445 176.870 0.095 0.000 1.105 81 L CA 1.866 56.735 54.840 0.048 0.000 0.775 81 L CB -0.619 41.504 42.059 0.108 0.000 0.913 81 L HN 0.420 nan 8.230 nan 0.000 0.440 82 K N -2.374 118.132 120.400 0.178 0.000 2.186 82 K HA -0.125 4.195 4.320 0.000 0.000 0.202 82 K C 1.724 178.550 176.600 0.376 0.000 1.052 82 K CA 0.907 57.356 56.287 0.270 0.000 0.965 82 K CB -0.030 32.659 32.500 0.315 0.000 0.746 82 K HN 0.202 nan 8.250 nan 0.000 0.457 83 Y N 1.626 121.971 120.300 0.076 0.000 2.230 83 Y HA 0.129 4.679 4.550 0.000 0.000 0.294 83 Y C 0.742 176.675 175.900 0.056 0.000 1.120 83 Y CA -0.055 58.125 58.100 0.132 0.000 1.129 83 Y CB -0.530 38.146 38.460 0.359 0.000 1.040 83 Y HN -0.074 nan 8.280 nan 0.000 0.519 84 E N 1.846 122.105 120.200 0.098 0.000 2.537 84 E HA -0.066 4.284 4.350 0.000 0.000 0.269 84 E C -2.283 174.299 176.600 -0.030 0.000 1.038 84 E CA -0.934 55.455 56.400 -0.018 0.000 0.977 84 E CB -0.358 29.256 29.700 -0.143 0.000 0.973 84 E HN 0.127 nan 8.360 nan 0.000 0.456 85 P HA 0.097 nan 4.420 nan 0.000 0.275 85 P C 0.537 177.761 177.300 -0.127 0.000 1.228 85 P CA -0.338 62.684 63.100 -0.130 0.000 0.786 85 P CB 0.529 32.055 31.700 -0.290 0.000 0.927 86 N N 1.036 119.737 118.700 0.002 0.000 2.192 86 N HA -0.215 4.525 4.740 0.000 0.000 0.188 86 N C 1.558 177.096 175.510 0.046 0.000 1.013 86 N CA 1.441 54.514 53.050 0.037 0.000 0.863 86 N CB -0.757 37.784 38.487 0.091 0.000 0.990 86 N HN 0.627 nan 8.380 nan 0.000 0.430 87 Y N 0.153 120.461 120.300 0.014 0.000 2.395 87 Y HA 0.180 4.730 4.550 0.000 0.000 0.293 87 Y C 1.955 177.859 175.900 0.007 0.000 1.123 87 Y CA 0.709 58.811 58.100 0.004 0.000 1.227 87 Y CB -0.446 38.013 38.460 -0.002 0.000 1.012 87 Y HN -0.135 nan 8.280 nan 0.000 0.552 88 R N 0.522 120.738 120.500 -0.475 0.000 2.193 88 R HA 0.066 4.406 4.340 0.000 0.000 0.213 88 R C 1.985 178.210 176.300 -0.125 0.000 1.055 88 R CA 1.190 57.101 56.100 -0.316 0.000 0.995 88 R CB -0.181 29.881 30.300 -0.398 0.000 0.893 88 R HN 0.426 nan 8.270 nan 0.000 0.459 89 L N 0.026 121.184 121.223 -0.108 0.000 2.095 89 L HA -0.073 4.267 4.340 0.000 0.000 0.204 89 L C 2.203 179.036 176.870 -0.062 0.000 1.080 89 L CA 1.233 56.021 54.840 -0.086 0.000 0.759 89 L CB -0.328 41.685 42.059 -0.075 0.000 0.914 89 L HN 0.091 nan 8.230 nan 0.000 0.439 90 R N -0.143 120.345 120.500 -0.020 0.000 2.152 90 R HA -0.103 4.237 4.340 0.000 0.000 0.232 90 R C 2.162 178.459 176.300 -0.004 0.000 1.117 90 R CA 0.597 56.693 56.100 -0.007 0.000 0.981 90 R CB -0.252 30.064 30.300 0.026 0.000 0.870 90 R HN 0.131 nan 8.270 nan 0.000 0.451 91 K N 0.641 121.048 120.400 0.012 0.000 2.148 91 K HA -0.024 4.296 4.320 0.000 0.000 0.204 91 K C 1.565 178.157 176.600 -0.013 0.000 1.050 91 K CA 0.955 57.255 56.287 0.021 0.000 0.942 91 K CB 0.147 32.682 32.500 0.059 0.000 0.724 91 K HN 0.087 nan 8.250 nan 0.000 0.446 92 V N 1.080 120.968 119.914 -0.044 0.000 3.633 92 V HA 0.017 4.137 4.120 0.000 0.000 0.283 92 V C -0.067 175.976 176.094 -0.084 0.000 1.305 92 V CA 0.072 62.333 62.300 -0.066 0.000 1.153 92 V CB -0.845 30.924 31.823 -0.090 0.000 0.950 92 V HN 0.361 nan 8.190 nan 0.000 0.432 93 K N -0.394 119.964 120.400 -0.071 0.000 3.162 93 K HA -0.199 4.121 4.320 0.000 0.000 0.268 93 K C 0.490 177.020 176.600 -0.116 0.000 1.062 93 K CA 0.651 56.896 56.287 -0.071 0.000 0.769 93 K CB -1.681 30.786 32.500 -0.055 0.000 1.274 93 K HN 0.435 nan 8.250 nan 0.000 0.478 94 I N -1.309 119.171 120.570 -0.150 0.000 3.971 94 I HA -0.042 4.128 4.170 0.000 0.000 0.303 94 I C 1.525 177.548 176.117 -0.157 0.000 1.233 94 I CA -0.044 61.111 61.300 -0.242 0.000 1.346 94 I CB 0.120 37.884 38.000 -0.393 0.000 1.273 94 I HN 0.151 nan 8.210 nan 0.000 0.448 95 L N 0.287 121.451 121.223 -0.098 0.000 2.286 95 L HA 0.426 4.766 4.340 0.000 0.000 0.203 95 L C 1.155 178.006 176.870 -0.031 0.000 1.068 95 L CA 1.748 56.556 54.840 -0.054 0.000 0.811 95 L CB -0.152 41.888 42.059 -0.031 0.000 0.989 95 L HN 0.384 nan 8.230 nan 0.000 0.467 96 G N -1.191 107.593 108.800 -0.026 0.000 2.456 96 G HA2 -0.135 3.825 3.960 0.000 0.000 0.204 96 G HA3 -0.135 3.825 3.960 0.000 0.000 0.204 96 G C -0.695 174.205 174.900 -0.000 0.000 1.193 96 G CA -0.305 44.787 45.100 -0.014 0.000 1.220 96 G HN 0.108 nan 8.290 nan 0.000 0.565 97 E N 1.551 121.753 120.200 0.004 0.000 2.342 97 E HA 0.554 4.904 4.350 0.000 0.000 0.257 97 E C 0.204 176.811 176.600 0.012 0.000 1.150 97 E CA -0.206 56.198 56.400 0.007 0.000 0.926 97 E CB 0.780 30.484 29.700 0.007 0.000 1.074 97 E HN 0.678 nan 8.360 nan 0.000 0.449 98 K N 0.499 120.903 120.400 0.007 0.000 3.029 98 K HA 0.315 4.635 4.320 0.000 0.000 0.169 98 K C -2.535 174.058 176.600 -0.011 0.000 1.090 98 K CA -1.463 54.825 56.287 0.000 0.000 0.883 98 K CB 0.080 32.581 32.500 0.002 0.000 1.080 98 K HN 0.197 nan 8.250 nan 0.000 0.613 99 P HA 0.123 nan 4.420 nan 0.000 0.269 99 P C -0.524 176.757 177.300 -0.031 0.000 1.209 99 P CA -0.297 62.798 63.100 -0.008 0.000 0.776 99 P CB 0.537 32.244 31.700 0.012 0.000 0.876 100 N N 1.847 120.532 118.700 -0.026 0.000 2.454 100 N HA -0.010 4.730 4.740 0.000 0.000 0.285 100 N C 1.097 176.573 175.510 -0.057 0.000 1.233 100 N CA 0.269 53.293 53.050 -0.043 0.000 1.036 100 N CB -0.041 38.434 38.487 -0.021 0.000 1.423 100 N HN 0.431 nan 8.380 nan 0.000 0.495 101 T N 1.765 116.223 114.554 -0.159 0.000 2.668 101 T HA -0.106 4.244 4.350 0.000 0.000 0.262 101 T C 1.986 176.543 174.700 -0.239 0.000 1.045 101 T CA 0.612 62.501 62.100 -0.351 0.000 1.152 101 T CB 0.124 68.513 68.868 -0.798 0.000 0.864 101 T HN 0.439 nan 8.240 nan 0.000 0.419 102 R N 0.989 121.365 120.500 -0.206 0.000 2.293 102 R HA -0.221 4.119 4.340 0.000 0.000 0.228 102 R C 2.456 178.772 176.300 0.028 0.000 1.105 102 R CA 1.915 57.965 56.100 -0.083 0.000 0.860 102 R CB -0.738 29.526 30.300 -0.060 0.000 0.923 102 R HN 0.284 nan 8.270 nan 0.000 0.414 103 R N 0.180 120.696 120.500 0.027 0.000 2.143 103 R HA -0.167 4.173 4.340 0.000 0.000 0.239 103 R C 2.373 178.731 176.300 0.098 0.000 1.126 103 R CA 2.323 58.454 56.100 0.052 0.000 0.927 103 R CB -1.210 29.111 30.300 0.034 0.000 0.860 103 R HN 0.607 nan 8.270 nan 0.000 0.433 104 S N 0.200 115.984 115.700 0.140 0.000 2.356 104 S HA -0.118 4.352 4.470 0.000 0.000 0.223 104 S C 2.145 176.875 174.600 0.218 0.000 1.032 104 S CA 1.115 59.414 58.200 0.165 0.000 1.005 104 S CB -0.679 62.631 63.200 0.184 0.000 0.867 104 S HN 0.166 nan 8.310 nan 0.000 0.449 105 F N 2.633 122.585 119.950 0.003 0.000 2.154 105 F HA 0.011 4.538 4.527 0.000 0.000 0.301 105 F C 2.575 178.375 175.800 0.001 0.000 1.087 105 F CA 0.976 58.978 58.000 0.003 0.000 1.274 105 F CB -0.435 38.567 39.000 0.004 0.000 1.009 105 F HN 0.144 nan 8.300 nan 0.000 0.485 106 K N 0.352 120.870 120.400 0.196 0.000 2.148 106 K HA -0.136 4.184 4.320 0.000 0.000 0.204 106 K C 1.879 178.516 176.600 0.061 0.000 1.050 106 K CA 1.186 57.534 56.287 0.101 0.000 0.942 106 K CB -0.410 32.134 32.500 0.073 0.000 0.724 106 K HN 0.432 nan 8.250 nan 0.000 0.446 107 E N 0.458 120.694 120.200 0.060 0.000 2.158 107 E HA -0.021 4.329 4.350 0.000 0.000 0.191 107 E C 2.104 178.709 176.600 0.009 0.000 0.982 107 E CA 0.302 56.721 56.400 0.031 0.000 0.823 107 E CB 0.044 29.763 29.700 0.032 0.000 0.766 107 E HN 0.164 nan 8.360 nan 0.000 0.468 108 L N 1.053 122.272 121.223 -0.006 0.000 2.109 108 L HA -0.137 4.203 4.340 0.000 0.000 0.207 108 L C 2.566 179.414 176.870 -0.036 0.000 1.086 108 L CA 0.943 55.755 54.840 -0.046 0.000 0.760 108 L CB -0.178 41.810 42.059 -0.118 0.000 0.910 108 L HN 0.034 nan 8.230 nan 0.000 0.437 109 K N -0.226 120.163 120.400 -0.018 0.000 2.074 109 K HA -0.235 4.085 4.320 0.000 0.000 0.209 109 K C 2.382 178.979 176.600 -0.006 0.000 1.048 109 K CA 1.220 57.502 56.287 -0.008 0.000 0.926 109 K CB 0.015 32.525 32.500 0.017 0.000 0.713 109 K HN 0.075 nan 8.250 nan 0.000 0.444 110 R N 1.147 121.648 120.500 0.000 0.000 2.115 110 R HA -0.184 4.156 4.340 0.000 0.000 0.239 110 R C 2.090 178.387 176.300 -0.005 0.000 1.133 110 R CA 2.032 58.132 56.100 0.000 0.000 0.935 110 R CB -0.374 29.928 30.300 0.004 0.000 0.853 110 R HN 0.303 nan 8.270 nan 0.000 0.433 111 K N -0.121 120.272 120.400 -0.010 0.000 1.991 111 K HA -0.037 4.283 4.320 0.000 0.000 0.207 111 K C 2.317 178.908 176.600 -0.016 0.000 1.045 111 K CA 1.471 57.750 56.287 -0.013 0.000 0.937 111 K CB -0.334 32.157 32.500 -0.016 0.000 0.720 111 K HN 0.135 nan 8.250 nan 0.000 0.438 112 I N 1.726 122.283 120.570 -0.022 0.000 2.194 112 I HA -0.312 3.858 4.170 0.000 0.000 0.246 112 I C 2.448 178.556 176.117 -0.016 0.000 1.093 112 I CA 1.349 62.635 61.300 -0.024 0.000 1.355 112 I CB -0.316 37.663 38.000 -0.034 0.000 1.046 112 I HN 0.144 nan 8.210 nan 0.000 0.413 113 K N 1.023 121.415 120.400 -0.013 0.000 2.442 113 K HA -0.089 4.231 4.320 0.000 0.000 0.198 113 K C 1.163 177.758 176.600 -0.007 0.000 1.044 113 K CA 0.991 57.273 56.287 -0.008 0.000 0.948 113 K CB 0.079 32.576 32.500 -0.005 0.000 0.762 113 K HN 0.329 nan 8.250 nan 0.000 0.472 114 R N -0.315 120.181 120.500 -0.008 0.000 2.613 114 R HA 0.150 4.490 4.340 0.000 0.000 0.361 114 R C -0.614 175.681 176.300 -0.007 0.000 1.072 114 R CA -0.126 55.970 56.100 -0.006 0.000 1.089 114 R CB 1.378 31.675 30.300 -0.005 0.000 1.343 114 R HN -0.044 nan 8.270 nan 0.000 0.571 115 T N -1.274 113.275 114.554 -0.009 0.000 2.864 115 T HA 0.332 4.682 4.350 0.000 0.000 0.289 115 T C -0.727 173.968 174.700 -0.009 0.000 1.082 115 T CA -0.620 61.474 62.100 -0.009 0.000 1.009 115 T CB 2.234 71.095 68.868 -0.011 0.000 1.234 115 T HN -0.110 nan 8.240 nan 0.000 0.526 116 S N -0.647 115.048 115.700 -0.008 0.000 2.608 116 S HA 0.549 5.019 4.470 0.000 0.000 0.291 116 S C 1.723 176.318 174.600 -0.008 0.000 1.146 116 S CA -0.051 58.144 58.200 -0.007 0.000 1.043 116 S CB 0.782 63.978 63.200 -0.006 0.000 1.037 116 S HN 0.910 nan 8.310 nan 0.000 0.520 117 G N 3.520 112.315 108.800 -0.008 0.000 2.656 117 G HA2 -0.325 3.635 3.960 0.000 0.000 0.223 117 G HA3 -0.325 3.635 3.960 0.000 0.000 0.223 117 G C 1.325 176.220 174.900 -0.009 0.000 1.130 117 G CA 1.538 46.632 45.100 -0.009 0.000 0.758 117 G HN 0.827 nan 8.290 nan 0.000 0.608 118 K N 0.485 120.880 120.400 -0.007 0.000 2.023 118 K HA -0.270 4.050 4.320 0.000 0.000 0.227 118 K C 2.921 179.516 176.600 -0.009 0.000 1.054 118 K CA 1.870 58.152 56.287 -0.007 0.000 0.977 118 K CB -0.561 31.936 32.500 -0.006 0.000 0.733 118 K HN 0.352 nan 8.250 nan 0.000 0.451 119 A N 1.111 123.925 122.820 -0.010 0.000 1.898 119 A HA -0.067 4.253 4.320 0.000 0.000 0.214 119 A C 2.189 179.763 177.584 -0.016 0.000 1.183 119 A CA 1.014 53.044 52.037 -0.012 0.000 0.622 119 A CB -0.567 18.426 19.000 -0.011 0.000 0.824 119 A HN 0.281 nan 8.150 nan 0.000 0.444 120 I N 0.566 121.126 120.570 -0.017 0.000 2.130 120 I HA -0.417 3.753 4.170 0.000 0.000 0.241 120 I C 2.696 178.798 176.117 -0.025 0.000 1.023 120 I CA 2.246 63.533 61.300 -0.022 0.000 1.293 120 I CB -1.239 36.749 38.000 -0.021 0.000 1.001 120 I HN 0.429 nan 8.210 nan 0.000 0.407 121 T N 0.428 114.970 114.554 -0.019 0.000 2.624 121 T HA -0.279 4.072 4.350 0.000 0.000 0.268 121 T C 1.742 176.429 174.700 -0.020 0.000 1.041 121 T CA 1.792 63.880 62.100 -0.018 0.000 1.159 121 T CB -0.489 68.372 68.868 -0.012 0.000 0.863 121 T HN 0.387 nan 8.240 nan 0.000 0.434 122 K N 0.742 121.132 120.400 -0.018 0.000 2.020 122 K HA -0.088 4.232 4.320 0.000 0.000 0.212 122 K C 2.246 178.832 176.600 -0.024 0.000 1.050 122 K CA 1.302 57.578 56.287 -0.017 0.000 0.929 122 K CB -0.630 31.861 32.500 -0.014 0.000 0.714 122 K HN 0.140 nan 8.250 nan 0.000 0.443 123 L N 1.237 122.444 121.223 -0.028 0.000 1.978 123 L HA -0.229 4.111 4.340 0.000 0.000 0.218 123 L C 2.355 179.194 176.870 -0.051 0.000 1.075 123 L CA 1.611 56.428 54.840 -0.038 0.000 0.767 123 L CB -0.994 41.041 42.059 -0.041 0.000 0.890 123 L HN 0.157 nan 8.230 nan 0.000 0.434 124 L N -0.283 120.905 121.223 -0.057 0.000 2.211 124 L HA -0.251 4.089 4.340 0.000 0.000 0.216 124 L C 1.942 178.778 176.870 -0.056 0.000 1.092 124 L CA 1.464 56.261 54.840 -0.071 0.000 0.767 124 L CB -0.594 41.431 42.059 -0.056 0.000 0.894 124 L HN 0.486 nan 8.230 nan 0.000 0.437 125 S N -1.777 113.901 115.700 -0.037 0.000 2.871 125 S HA 0.067 4.537 4.470 0.000 0.000 0.254 125 S C 0.790 175.376 174.600 -0.023 0.000 1.088 125 S CA 0.168 58.353 58.200 -0.024 0.000 1.166 125 S CB 0.201 63.392 63.200 -0.015 0.000 0.826 125 S HN 0.414 nan 8.310 nan 0.000 0.471 126 E N 1.042 121.220 120.200 -0.036 0.000 2.534 126 E HA 0.115 4.465 4.350 0.000 0.000 0.179 126 E C -0.262 176.315 176.600 -0.039 0.000 0.916 126 E CA -0.108 56.276 56.400 -0.027 0.000 1.354 126 E CB 0.288 29.974 29.700 -0.024 0.000 1.321 126 E HN 0.714 nan 8.360 nan 0.000 0.663 127 K N 1.902 122.253 120.400 -0.081 0.000 2.349 127 K HA 0.236 4.556 4.320 0.000 0.000 0.288 127 K C -0.402 176.186 176.600 -0.020 0.000 1.058 127 K CA -0.517 55.687 56.287 -0.140 0.000 0.953 127 K CB 0.631 32.911 32.500 -0.367 0.000 0.997 127 K HN -0.204 nan 8.250 nan 0.000 0.477 128 K N 2.916 123.371 120.400 0.091 0.000 2.454 128 K HA -0.167 4.153 4.320 0.000 0.000 0.261 128 K C 0.891 177.608 176.600 0.194 0.000 1.053 128 K CA 0.537 56.931 56.287 0.178 0.000 1.159 128 K CB -0.297 32.368 32.500 0.275 0.000 0.786 128 K HN 0.913 nan 8.250 nan 0.000 0.485 129 G N 2.079 110.950 108.800 0.118 0.000 2.378 129 G HA2 -0.145 3.815 3.960 0.000 0.000 0.334 129 G HA3 -0.145 3.815 3.960 0.000 0.000 0.334 129 G C 0.101 175.078 174.900 0.128 0.000 1.339 129 G CA 0.185 45.347 45.100 0.103 0.000 1.158 129 G HN 0.885 nan 8.290 nan 0.000 0.636 130 D N -1.694 118.764 120.400 0.097 0.000 2.957 130 D HA -0.119 4.521 4.640 0.000 0.000 0.219 130 D C 0.651 177.026 176.300 0.126 0.000 1.068 130 D CA 0.933 54.990 54.000 0.095 0.000 0.799 130 D CB -1.629 39.223 40.800 0.087 0.000 1.078 130 D HN 0.472 nan 8.370 nan 0.000 0.443 131 T N -0.722 113.903 114.554 0.118 0.000 2.724 131 T HA -0.008 4.342 4.350 0.000 0.000 0.324 131 T C 1.201 176.014 174.700 0.188 0.000 1.071 131 T CA 0.352 62.542 62.100 0.151 0.000 1.061 131 T CB 0.713 69.647 68.868 0.109 0.000 0.990 131 T HN 0.350 nan 8.240 nan 0.000 0.543 132 W N 1.242 122.565 121.300 0.038 0.000 2.476 132 W HA 0.183 4.843 4.660 0.000 0.000 0.281 132 W C 2.240 178.773 176.519 0.024 0.000 1.230 132 W CA 0.751 58.113 57.345 0.029 0.000 1.287 132 W CB -0.747 28.728 29.460 0.025 0.000 1.108 132 W HN 0.774 nan 8.180 nan 0.000 0.567 133 A N -0.236 122.599 122.820 0.025 0.000 1.978 133 A HA -0.241 4.079 4.320 0.000 0.000 0.220 133 A C 2.128 179.615 177.584 -0.162 0.000 1.170 133 A CA 2.344 54.294 52.037 -0.145 0.000 0.636 133 A CB -1.364 17.633 19.000 -0.005 0.000 0.810 133 A HN 0.314 nan 8.150 nan 0.000 0.448 134 S N -0.604 115.055 115.700 -0.068 0.000 2.371 134 S HA -0.105 4.365 4.470 0.000 0.000 0.224 134 S C 1.892 176.442 174.600 -0.084 0.000 1.029 134 S CA 1.463 59.633 58.200 -0.051 0.000 0.978 134 S CB -0.547 62.656 63.200 0.005 0.000 0.833 134 S HN 0.318 nan 8.310 nan 0.000 0.466 135 V N 2.503 122.361 119.914 -0.093 0.000 2.392 135 V HA -0.177 3.943 4.120 0.000 0.000 0.249 135 V C 2.866 178.854 176.094 -0.176 0.000 1.059 135 V CA 1.830 64.074 62.300 -0.093 0.000 1.051 135 V CB -0.847 30.959 31.823 -0.029 0.000 0.658 135 V HN 0.488 nan 8.190 nan 0.000 0.455 136 Q N 0.667 120.262 119.800 -0.340 0.000 2.016 136 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 136 Q C 2.684 178.575 176.000 -0.180 0.000 0.978 136 Q CA 2.136 57.737 55.803 -0.337 0.000 0.833 136 Q CB -1.110 27.297 28.738 -0.552 0.000 0.895 136 Q HN 0.803 nan 8.270 nan 0.000 0.427 137 S N 1.036 116.644 115.700 -0.154 0.000 2.374 137 S HA -0.203 4.267 4.470 0.000 0.000 0.227 137 S C 1.857 176.427 174.600 -0.050 0.000 1.037 137 S CA 1.511 59.659 58.200 -0.086 0.000 1.024 137 S CB -0.223 62.937 63.200 -0.068 0.000 0.861 137 S HN 0.311 nan 8.310 nan 0.000 0.456 138 K N 1.112 121.483 120.400 -0.049 0.000 2.097 138 K HA 0.059 4.379 4.320 0.000 0.000 0.205 138 K C 2.464 179.065 176.600 0.002 0.000 1.050 138 K CA 1.166 57.441 56.287 -0.019 0.000 0.938 138 K CB -0.129 32.357 32.500 -0.024 0.000 0.718 138 K HN 0.397 nan 8.250 nan 0.000 0.442 139 K N 0.499 120.888 120.400 -0.018 0.000 2.026 139 K HA -0.119 4.201 4.320 0.000 0.000 0.208 139 K C 2.402 179.033 176.600 0.051 0.000 1.048 139 K CA 1.403 57.701 56.287 0.019 0.000 0.929 139 K CB -0.211 32.280 32.500 -0.016 0.000 0.713 139 K HN 0.028 nan 8.250 nan 0.000 0.439 140 S N 1.511 117.214 115.700 0.004 0.000 2.370 140 S HA -0.193 4.277 4.470 0.000 0.000 0.226 140 S C 1.497 176.117 174.600 0.034 0.000 1.033 140 S CA 1.747 59.951 58.200 0.006 0.000 1.011 140 S CB -0.297 62.886 63.200 -0.027 0.000 0.852 140 S HN 0.191 nan 8.310 nan 0.000 0.457 141 D N -0.130 120.295 120.400 0.042 0.000 2.144 141 D HA -0.121 4.519 4.640 0.000 0.000 0.199 141 D C 1.753 178.122 176.300 0.116 0.000 0.984 141 D CA 1.378 55.414 54.000 0.059 0.000 0.834 141 D CB -0.652 40.177 40.800 0.048 0.000 0.955 141 D HN 0.615 nan 8.370 nan 0.000 0.465 142 H N 0.632 119.721 119.070 0.032 0.000 2.457 142 H HA 0.033 4.589 4.556 0.000 0.000 0.294 142 H C 2.112 177.516 175.328 0.126 0.000 1.064 142 H CA 0.774 56.860 56.048 0.064 0.000 1.330 142 H CB -0.290 29.491 29.762 0.032 0.000 1.395 142 H HN 0.065 nan 8.280 nan 0.000 0.541 143 L N 0.004 121.264 121.223 0.061 0.000 1.961 143 L HA -0.190 4.150 4.340 0.000 0.000 0.210 143 L C 2.491 179.347 176.870 -0.024 0.000 1.072 143 L CA 1.930 56.778 54.840 0.013 0.000 0.749 143 L CB -0.381 41.691 42.059 0.023 0.000 0.889 143 L HN 0.256 nan 8.230 nan 0.000 0.432 144 K N 0.018 120.411 120.400 -0.012 0.000 1.985 144 K HA -0.102 4.218 4.320 0.000 0.000 0.210 144 K C 1.806 178.387 176.600 -0.032 0.000 1.047 144 K CA 1.469 57.738 56.287 -0.030 0.000 0.932 144 K CB -0.458 32.034 32.500 -0.014 0.000 0.716 144 K HN 0.259 nan 8.250 nan 0.000 0.439 145 N N 0.558 119.264 118.700 0.010 0.000 2.430 145 N HA -0.128 4.612 4.740 0.000 0.000 0.186 145 N C 0.113 175.663 175.510 0.067 0.000 1.032 145 N CA 0.718 53.791 53.050 0.037 0.000 0.893 145 N CB -0.157 38.373 38.487 0.071 0.000 0.957 145 N HN 0.088 nan 8.380 nan 0.000 0.442 146 F N 1.061 120.933 119.950 -0.129 0.000 2.469 146 F HA 0.557 5.084 4.527 0.000 0.000 0.332 146 F C -0.567 175.163 175.800 -0.118 0.000 1.103 146 F CA -1.094 56.808 58.000 -0.163 0.000 0.979 146 F CB 1.198 39.974 39.000 -0.372 0.000 1.137 146 F HN -0.349 nan 8.300 nan 0.000 0.463 147 V N 3.785 123.069 119.914 -1.051 0.000 3.177 147 V HA 0.900 5.020 4.120 0.000 0.000 0.287 147 V C -0.811 174.936 176.094 -0.578 0.000 1.465 147 V CA -0.316 61.371 62.300 -1.022 0.000 1.020 147 V CB 1.047 32.617 31.823 -0.421 0.000 1.152 147 V HN 1.499 nan 8.190 nan 0.000 0.448 148 A N 2.260 124.850 122.820 -0.383 0.000 2.325 148 A HA 0.545 4.865 4.320 0.000 0.000 0.293 148 A C -0.474 177.123 177.584 0.022 0.000 0.966 148 A CA -0.299 51.715 52.037 -0.038 0.000 0.541 148 A CB -0.020 19.094 19.000 0.190 0.000 1.523 148 A HN 0.864 nan 8.150 nan 0.000 0.597 149 K N 0.000 120.441 120.400 0.068 0.000 2.780 149 K HA 0.000 4.320 4.320 0.000 0.000 0.191 149 K CA 0.000 56.325 56.287 0.063 0.000 0.838 149 K CB 0.000 32.558 32.500 0.097 0.000 1.064 149 K HN 0.000 nan 8.250 nan 0.000 0.543